3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-7-hydroxy-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 159280
• Molecular Formular: C23H26O6Si
• Molecular Mass: 426.53444
• Monoisotopic Mass: 426.14986508
• SMILES: c1(cc(c2c(c1)occ(c2=O)c1ccc(cc1)O[Si](C(C)(C)C)(C)C)OC(=O)C)O
• Canonical SMILES: CC(=O)Oc1cc(O)cc2c1c(=O)c(co2)c1ccc(cc1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C23H26O6Si/c1-14(24)28-20-12-16(25)11-19-21(20)22(26)18(13-27-19)15-7-9-17(10-8-15)29-30(5,6)23(2,3)4/h7-13,25H,1-6H3
• InChIKey: CKOSWKPQHZOZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-7-hydroxy-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 3-{4-[(tert-butyldimethylsilyl)oxy]phenyl}-7-hydroxy-4-oxochromen-5-yl acetate
• Synonyms: 6-(Acetyloxy)-7-hydroxy-3-(4-tert-butyldimethylsilyloxyphenyl)-4H-1-benzopyran-4-one; 5-O-Acetyl-4'-O-tert-butyldimethylsilyl Genistein

Database IDs

• CAS Number: 1330249-25-6
• PubChem SID: 162253415
• PubChem CID: 71312892

CALCULATED PROPERTIES

• Acid pKa: 6.1185484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.7126107
• LogD (pH = 7.4): 3.5235684
• Log P: 4.806
• Molar Refractivity: 110.6825 cm^3
• Polarizability: 44.974255 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colourless Solid

DETAILS

Toronto Research Chemicals - A177740

Protected Genistein.